6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

C18H23ClN4O — CID 112870038

IUPAC6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCCc2ccc(Cl)cc2)cc(NCC2CCCO2)n1
InChIInChI=1S/C18H23ClN4O/c1-13-22-17(20-9-8-14-4-6-15(19)7-5-14)11-18(23-13)21-12-16-3-2-10-24-16/h4-7,11,16H,2-3,8-10,12H2,1H3,(H2,20,21,22,23)
InChIKeyLKYIDVDPLVTQTD-UHFFFAOYSA-N
MW346.86 g/mol
LogP3.68
Rot. Bonds7

About 6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 112870038) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID112870038
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCCc2ccc(Cl)cc2)cc(NCC2CCCO2)n1
InChIInChI=1S/C18H23ClN4O/c1-13-22-17(20-9-8-14-4-6-15(19)7-5-14)11-18(23-13)21-12-16-3-2-10-24-16/h4-7,11,16H,2-3,8-10,12H2,1H3,(H2,20,21,22,23)
InChIKeyLKYIDVDPLVTQTD-UHFFFAOYSA-N
XLogP3.68
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870102
2-methyl-6-N-(3-methylbutyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870060
2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912417
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870104
6-chloro-2-methyl-N-(oxan-2-ylmethyl)pyrimidin-4-amine
CID 62480935
2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 54797397
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912428
4-N-(2,5-dimethylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870079
2-methyl-6-N-(2-morpholin-4-ylethyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112869998
6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112874922
4-N-(oxolan-2-ylmethyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112857213
4-N-(2-chloro-4,6-dimethylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870105

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (CID 112870038) is 6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is Cc1nc(NCCc2ccc(Cl)cc2)cc(NCC2CCCO2)n1.
What is the InChIKey of 6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is LKYIDVDPLVTQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-13-22-17(20-9-8-14-4-6-15(19)7-5-14)11-18(23-13)21-12-16-3-2-10-24-16/h4-7,11,16H,2-3,8-10,12H2,1H3,(H2,20,21,22,23).
What are the key properties of 6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 346.86 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112870038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).